OEInteractParams

Attention

This API is currently available in C++ and Python.

class OEInteractParams

The OEInteractParams class provides a general mechanism for retrieving multiple parameters from methods defined in the OEFFParams class. The number and types of parameters required for calculating molecular interactions varies among force fields. To keep the interface consistent among implementations of OEFFParams for various force fields, parameters are stored in the OEInteractParams class. Once parameters have been assigned in an OEInteractParams instance they may be retrieved using OEInteractParams::Get method.

The OEInteractParams class defines the following public methods:

Constructors

OEInteractParams();
OEInteractParams(const OEInteractParams&) = default;

Constructor and copy constructor.

Assignment operator

OEInteractParams& operator=(const OEInteractParams&) = default;

Thwe assignment operator

Clear

void Clear()

Assigns all parameters to 0.0 in the OEInteractParams instance.

Get

double Get(const unsigned int idx) const

Returns the parameter value associated with an integer taken from OEFFParam namespace. The integer argument specifies the type of parameter requested from the OEInteractParams instance. The requested parameter type must match OEFFParams retrieval method to which the OEInteractParams instance was passed.

GetList

std::vector<double> GetList(const unsigned idx) const

Returns a vector of parameters associated with an integer taken from OEFFParam namespace. The integer argument specifies the type of parameter vector requested from the OEInteractParams instance.

Set

bool Set(const unsigned idx, const double value)

Sets the value of a parameter associated with an integer taken from the OEFFParam namespace (first argument) in the OEFFParam namespace instance.

SetList

bool SetList(const unsigned idx, const std::vector<double>& values)

Sets the values of a parameter vector in the OEFFParam namespace instance. The integer argument specifies the type of parameter vector which will be set.